triadimenol_RR_CONF28_gas

Title:	triadimenol_RR_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205783
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF28_gas
Cl	-5.378414	0.451346	0.762473
O	2.613253	-1.374739	-1.571520
O	0.072037	-1.343526	-0.411693
N	1.023856	0.787461	-0.280275
N	1.339391	1.141593	-1.532005
N	0.621261	2.921291	-0.381580
C	3.683156	-0.720581	0.543872
C	2.431744	-1.271432	-0.193774
C	1.103096	-0.586487	0.163047
C	4.812862	-1.726411	0.293493
C	4.143938	0.649328	0.040288
C	3.429302	-0.647506	2.051455
C	0.584030	1.864495	0.386919
C	-1.194997	-0.921312	-0.123582
C	1.089214	2.428052	-1.545303
C	-1.775039	-1.212010	1.103552
C	-1.906405	-0.208784	-1.077523
C	-3.065839	-0.789791	1.379011
C	-3.198722	0.210803	-0.807996
C	-3.770278	-0.077481	0.421262
H	2.300540	-2.297165	0.175747
H	0.990586	-0.548018	1.252363
H	5.729427	-1.400982	0.788663
H	4.562345	-2.715585	0.683643
H	5.024487	-1.832503	-0.769478
H	3.451719	1.455134	0.284248
H	4.305512	0.653803	-1.037612
H	5.097708	0.904360	0.506143
H	4.362990	-0.456121	2.582419
H	3.024186	-1.584594	2.442719
H	2.745714	0.158793	2.326296
H	2.403584	-0.524418	-1.981396
H	0.252059	1.827450	1.413289
H	1.251502	3.030904	-2.424802
H	-1.229151	-1.787864	1.840542
H	-1.447114	0.010750	-2.032281
H	-3.523438	-1.020714	2.330770
H	-3.756229	0.764849	-1.550024

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.726900
O2	C8	1.393486
O2	H32	0.966957
O3	C9	1.402325
O3	C14	1.366253
N4	C9	1.445872
N4	C13	1.341118
N4	N5	1.338581
N5	C15	1.310627
N6	C15	1.347782
N6	C13	1.307209
C7	C8	1.553573
C7	C10	1.533173
C7	C12	1.530552
C7	C11	1.530545
C8	C9	1.536807
C8	H21	1.098130
C9	H22	1.095786
C10	H24	1.092447
C10	H23	1.091416
C10	H25	1.089012
C11	H28	1.091668
C11	H26	1.089957
C11	H27	1.089952
C12	H30	1.093316
C12	H31	1.092222
C12	H29	1.091020
C13	H33	1.079357
C14	C16	1.388097
C14	C17	1.387012
C15	H34	1.078558
C16	C18	1.385753
C16	H35	1.082939
C17	C19	1.385201
C17	H36	1.081992
C18	C20	1.385966
C18	H37	1.081003
C19	C20	1.385951
C19	H38	1.080919

Total SCF energy

	Value	Units
Total Energy	-1319.30232057	Eh
Nuclear Repulsion	1750.87362138	Eh
Electronic Energy	-3070.17594195	Eh
One Electron Energy	-5281.82999787	Eh
Two Electron Energy	2211.65405592	Eh
Potential Energy	-2634.27234339	Eh
Kinetic Energy	1314.97002282	Eh
Virial Ratio	2.00329460
Dispersion correction	-0.021455166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.28768	-39.89886	0.38882
y	-5.59192	5.52117	-0.07075
z	5.18045	-4.25225	0.92820
μ [Debye]			2.56424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30232057	Eh
Final Single Point Energy	-1319.32377574
Nuclear Repulsion	1750.87362138	Eh
Dispersion correction	-0.021455166	Eh

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